[(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate

C22H25NO5S — CID 11304570

IUPAC[(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate
SMILESCC1(C)O[C@@](C)([C@@H]2COC(=S)O2)CC[C@H]1OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H25NO5S/c1-21(2)17(11-12-22(3,28-21)18-13-25-20(29)27-18)26-19(24)23-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,17-18H,11-13H2,1-3H3,(H,23,24)/t17-,18+,22-/m1/s1
InChIKeyNSODRSPRDHOTGA-KGVIQGDOSA-N
MW415.51 g/mol
LogP4.80
Rot. Bonds3

About [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate

[(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate (PubChem CID 11304570) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate
PubChem CID11304570
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate
SMILESCC1(C)O[C@@](C)([C@@H]2COC(=S)O2)CC[C@H]1OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H25NO5S/c1-21(2)17(11-12-22(3,28-21)18-13-25-20(29)27-18)26-19(24)23-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,17-18H,11-13H2,1-3H3,(H,23,24)/t17-,18+,22-/m1/s1
InChIKeyNSODRSPRDHOTGA-KGVIQGDOSA-N
XLogP4.80
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 98174466
[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate
CID 45484311
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[3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73130975
2-methyl-N-naphthalen-1-ylpiperidine-2-carboxamide
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[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(naphthalen-1-ylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] N-naphthalen-1-ylcarbamate
CID 77461227
(1-ethynylcyclohexyl) N-naphthalen-1-ylcarbamate
CID 588584
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
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7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834395
[(3R,3aR,6R,6aR)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163075021
[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-naphthalen-1-ylcarbamate
CID 10203755

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate (CID 11304570) is [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate is CC1(C)O[C@@](C)([C@@H]2COC(=S)O2)CC[C@H]1OC(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate?
The InChIKey is NSODRSPRDHOTGA-KGVIQGDOSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-21(2)17(11-12-22(3,28-21)18-13-25-20(29)27-18)26-19(24)23-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,17-18H,11-13H2,1-3H3,(H,23,24)/t17-,18+,22-/m1/s1.
What are the key properties of [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate?
[(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 415.51 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 11304570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).